CID 5405669

Nsc136018

Structural Information

Molecular Formula
C9H10N2OS2
SMILES
C1=CC=C2C(=C1)N(/C(=N\O)/S2)CCS
InChI
InChI=1S/C9H10N2OS2/c12-10-9-11(5-6-13)7-3-1-2-4-8(7)14-9/h1-4,12-13H,5-6H2/b10-9+
InChIKey
LOXRZEGJJDSLSP-MDZDMXLPSA-N
Compound name
(NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

226.02345 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.03073 142.5
[M+Na]+ 249.01267 154.5
[M-H]- 225.01617 146.8
[M+NH4]+ 244.05727 163.6
[M+K]+ 264.98661 149.3
[M+H-H2O]+ 209.02071 137.2
[M+HCOO]- 271.02165 158.6
[M+CH3COO]- 285.03730 156.4
[M+Na-2H]- 246.99812 146.3
[M]+ 226.02290 148.1
[M]- 226.02400 148.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.